CID 6479132

4-((z)-2-bromo-vinyl)-3-hydroxy-6-((2r,4s,5r)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-cyclohexa-2,4-dienone

Structural Information

Molecular Formula
C13H15BrO5
SMILES
C1[C@@H]([C@H](O[C@H]1C2C=C(C(=CC2=O)O)/C=C\Br)CO)O
InChI
InChI=1S/C13H15BrO5/c14-2-1-7-3-8(10(17)4-9(7)16)12-5-11(18)13(6-15)19-12/h1-4,8,11-13,15-16,18H,5-6H2/b2-1-/t8?,11-,12+,13+/m0/s1
InChIKey
DBYQDPGPVUUJQE-AUPGFONQSA-N
Compound name
4-[(Z)-2-bromoethenyl]-3-hydroxy-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.01028 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.01756 168.9
[M+Na]+ 352.99950 178.8
[M-H]- 329.00300 174.9
[M+NH4]+ 348.04410 185.4
[M+K]+ 368.97344 167.3
[M+H-H2O]+ 313.00754 169.0
[M+HCOO]- 375.00848 183.5
[M+CH3COO]- 389.02413 196.7
[M+Na-2H]- 350.98495 169.3
[M]+ 330.00973 185.4
[M]- 330.01083 185.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.